Dr. Joe Bennett
University of Maryland, Baltimore County
Department of Chemistry and Biochemistry
Friday, October 31st, 2025
12:00 Noon
Room 120 – Meyerhoff Chemistry Building
“Database-Driven Discovery of New Ferroics by Combining First-Principles Methods and Solid State Inorganic Chemistry”
The design and discovery of new materials to be used as platforms for ferroic properties can be expedited by investigating already synthesized and characterized compounds whose merits may have been previously overlooked. Here we use database-driven methods that combine searchable databases, applied crystallography, group theory, and first-principles density functional theory calculations to create new materials to function over a wide range of chemical environments. First, we investigate a family of known A2BX3 compounds as solid state materials for solar harvesting and energy storage, and then use inorganic chemistry and group theory to explain how distortions in the 1D chains present in the structure types can lead to the microscopic mechanisms of ferroelectricity and antiferroelectricity that we predict. Second, we create crystallographic maps of 2D van der Waals layered materials and elucidate which phase spaces could hold promising candidate ferroics. The atomic descriptors presented here can be used to inform neural networks, creating a targeted tool for materials discovery. Taken altogether, these methods lead to new examples of ferroic materials and can be used to guide synthetic routes.